spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]

C13H16S2 — CID 23270639

IUPACspiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]
SMILESc1ccc2c(c1)CCC1(CC2)SCCS1
InChIInChI=1S/C13H16S2/c1-2-4-12-6-8-13(14-9-10-15-13)7-5-11(12)3-1/h1-4H,5-10H2
InChIKeyVAMNAUVTHIYKAT-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.74
Rot. Bonds

About spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]

spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene] (PubChem CID 23270639) has the molecular formula C13H16S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene].

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]
PubChem CID23270639
Molecular FormulaC13H16S2
Molecular Weight236.40 g/mol
Exact Mass236.07
IUPAC Namespiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]
SMILESc1ccc2c(c1)CCC1(CC2)SCCS1
InChIInChI=1S/C13H16S2/c1-2-4-12-6-8-13(14-9-10-15-13)7-5-11(12)3-1/h1-4H,5-10H2
InChIKeyVAMNAUVTHIYKAT-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

spiro[1,3-thiazolidine-2,3'-2,4-dihydro-1H-naphthalene]
CID 50853147
1,2,3,4-tetrahydronaphthalene
CID 174531863
CID 147423801
CID 147423801
2-methyl-3,4-dihydro-1H-naphthalen-2-amine;hydrochloride
CID 138040145
2,3-dihydro-1H-indene;methane
CID 158581717
2,3-dihydro-1H-indene;tetrahydrochloride
CID 175293615
azane;1,2,3,4-tetrahydronaphthalene
CID 22598116
2-amino-3,4-dihydro-1H-naphthalene-2-carbonitrile;hydrochloride
CID 19919898
2-(1-benzothiophen-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-amine
CID 63738278
3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]
CID 160956069
1,3,4,5,6,7-hexahydro-2-benzothionine
CID 10583916
2-(2-methylprop-1-enyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 79191100

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]?
The IUPAC name of spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene] (CID 23270639) is spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene].
What is the SMILES notation for spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]?
The canonical SMILES for spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene] is c1ccc2c(c1)CCC1(CC2)SCCS1.
What is the InChIKey of spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]?
The InChIKey is VAMNAUVTHIYKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S2/c1-2-4-12-6-8-13(14-9-10-15-13)7-5-11(12)3-1/h1-4H,5-10H2.
What are the key properties of spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]?
spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene] has a molecular weight of 236.40 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene] is sourced from PubChem (CID 23270639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).